2-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid

• ChemBase编号: 459097
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CC(=O)O)CCC1)C
• Canonical SMILES: OC(=O)CN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C15H25N5O3/c1-18-13(10-19-5-7-23-8-6-19)16-17-15(18)12-3-2-4-20(9-12)11-14(21)22/h12H,2-11H2,1H3,(H,21,22)
• InChIKey: RGPZZUCNPXHCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid
• IUPAC传统名: {3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid
• 别名: {3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.5222142
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6420364
• LogD (pH = 7.4): -3.5763829
• Log P: -3.5761032
• 摩尔折射率: 87.1675 cm^3
• 极化性: 32.90714 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.65
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5